Isotopic Separation of Helium through Nanoporous Graphene Membranes: A Ring Polymer Molecular Dynamics Study

Abstract

Microscopic-level understanding of the separation mechanism for two-dimensional (2D) membranes is an active area of research due to potential implications of this class of membranes for various technological processes. Helium (He) purification from the natural resources is of particular interest due to the shortfall in its production. In this work, we applied the ring polymer molecular dynamics (RPMD) method to graphdiyne (Gr2) and graphtriyne (Gr3) 2D membranes having variable pore sizes for the separation of He isotopes. We found that the transmission rate through Gr3 is many orders of magnitude greater than Gr2. The selectivity of either isotope at low temperatures is a consequence of a delicate balance between the zero-point energy effect and tunneling of ${}^4$He and ${}^3$He. RPMD provides an efficient approach for studying the separation of He isotopes, taking into account quantum effects of light nuclei motions at low temperatures, which classical methods fail to capture.

References in corpus (7)

• Proton transport through one atom thick crystals
• Graphene: a perfect nanoballoon
• Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Theory and Practical Applications
• Proton and Li-Ion Permeation through Graphene with Eight-Atom-Ring Defects
• Path Integral Molecular Dynamics for Fermions: Alleviating the Sign Problem with the Bogoliubov Inequality
• Helium Isotopes Quantum Sieving Through Graphtriyne Membranes
• Ring Polymer Molecular Dynamics in Gas-Surface Reactions: Inclusion of Quantum Effects Made Simple

Cited by in corpus (4)

• Experimental and theoretical studies of the gas-phase reactions of O(${}^1$D) with H${}_2$O and D${}_2$O at low temperature
• Kinetic study of the CN + C2H6 hydrogen abstraction reaction based on an analytical potential energy surface
• Enhanced quantum transport in bilayer two-dimensional materials
• Permeation of hydrogen across graphdiyne: molecular dynamics vs. quantum simulations and role of membrane motion